3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one

C11H10F3NO2 — CID 70876040

IUPAC3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CNCC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)6-15-5-9-7-3-1-2-4-8(7)10(16)17-9/h1-4,9,15H,5-6H2
InChIKeyCOPPXWOOFXUPNK-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.05
Rot. Bonds3

About 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one

3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one (PubChem CID 70876040) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one
PubChem CID70876040
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CNCC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)6-15-5-9-7-3-1-2-4-8(7)10(16)17-9/h1-4,9,15H,5-6H2
InChIKeyCOPPXWOOFXUPNK-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one (CID 70876040) is 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one is O=C1OC(CNCC(F)(F)F)c2ccccc21.
What is the InChIKey of 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one?
The InChIKey is COPPXWOOFXUPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)6-15-5-9-7-3-1-2-4-8(7)10(16)17-9/h1-4,9,15H,5-6H2.
What are the key properties of 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one?
3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one has a molecular weight of 245.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 70876040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).